Solution of the Skyrme-Hartree–Fock–Bogolyubovequations in the Cartesian deformed harmonic-oscillator basis. (VIII) hfodd (v2.73y): A new version of the program
Solution of the Skyrme-Hartree–Fock–Bogolyubovequations in the Cartesian deformed harmonic-oscillator basis. (VIII) hfodd (v2.73y): A new version of the program
复制标题
笛卡尔变形谐振子基础中 Skyrme-Hartree-Fock-Bogolyubo 方程的解。
DOI：
10.1016/j.cpc.2017.03.007
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发表时间：
2017
影响因子：
6.3
通讯作者：
T.R. Werner
中科院分区：
文献类型：
--
作者：
N. Schunck;J. Dobaczewski;W. Satuła;P. Bączyk;J. Dudek;Y. Gao;M. Konieczka;K. Sato;Y. Shi;X.B. Wang;T.R. Werner
本文描述了新版本（v2.73y）的hfodd，它利用笛卡尔变形谐振子基解核Skyrme Hartree-Fock或Skyrme Hartree-Fock-Bogolyubov问题.在新版本中，我们实现了以下新功能：（i）Skyrme泛函的粒子-空穴通道中的完全质子-中子混合，（ii）粒子-空穴和粒子-粒子通道中的Gogny力，（iii）有限温度下的线性多约束方法，（iv）裂变工具包，包括对两个碎片之间的颈部中的粒子数的约束，计算碎片之间的相互作用能，以及计算每个碎片的核能和库仑能，（v）新版本的hfbtho代码200 d，以及hfbtho和hfodd之间的增强接口，（vi）并行能力，通过为大规模作业增加几个重新启动选项而得到显著扩展，（vii）Lipkin平移能量校正方法与配对，（viii）高阶Lipkin粒子数校正，（ix）接口到一个程序绘制单粒子能量或Routhians，（x）强力同位旋对称性破缺项，和（xi）增广拉格朗日方法计算与三维约束的角动量和同位旋。最后，修正了前一版本中有关有限温度下熵计算的一个重要错误和其他几个小错误。程序摘要程序标题：hfodd（v2.73y）程序文件doi：http://dx.doi.org/10.17632/3b28fs62wc.1Licensing规定：GPL v3程序语言：FORTRAN-90前一版本期刊参考：N.放大图片作者：J. Satuelia，J. Sheikh，A.斯塔斯恰克Stoitsov，and P. Toivanen，Comput.物理通讯183（2012）166- 192.新版本是否取代了以前的版本：是的问题的性质：核平均场及其在现实情况下的对称性分析是描述核态的主要成分。对于零程速度相关的Skyrme相互作用产生的密度泛函，核平均场是准局域的。这使得一个有效的和快速的解决方案的自洽哈特里-福克方程，甚至重核，并为各种核子（n-粒子-空穴）的配置，变形，激发能，或角动量。类似地，由零程相互作用产生的局部粒子-粒子密度泛函允许在Hartree-Fock-Bogolyubov方法中简单地实现配对效应。对于有限程相互作用，如库仑相互作用、汤川相互作用或戈尼相互作用，核平均场变得非定域，但利用变形谐振子基在三个笛卡尔方向上的空间可分性，可以有效地进行自洽计算。该程序采用笛卡尔谐振子基展开中子和质子通过Skyrme或Gogny有效相互作用和零程或有限程相互作用的单粒子或单准粒子波函数。范围配对相互作用。膨胀系数由平均场哈密顿量或Routhians的迭代对角化确定，这些平均场哈密顿量或Routhians非线性地依赖于局部或非局部中子、质子或混合质子-中子密度。合适的约束用于获得对应于给定构型、变形或角动量的状态。求解方法已在以下文献中提出：J. Dobaczewski和J. Dudek，Comput. 1997年10月16日，第一届中国科学院物理研究所第一次会议在北京召开。
We describe the new version (v2.73y) of the codehfoddwhich solves the nuclear Skyrme Hartree–Fock or Skyrme Hartree–Fock–Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following new features: (i) full proton–neutron mixing in the particle–hole channel for Skyrme functionals, (ii) the Gogny force in both particle–hole and particle–particle channels, (iii) linear multi-constraint method at finite temperature, (iv) fission toolkit including the constraint on the number of particles in the neck between two fragments, calculation of the interaction energy between fragments, and calculation of the nuclear and Coulomb energy of each fragment, (v) the new version 200d of the codehfbtho, together with an enhanced interface betweenhfbthoandhfodd, (vi) parallel capabilities, significantly extended by adding several restart options for large-scale jobs, (vii) the Lipkin translational energy correction method with pairing, (viii) higher-order Lipkin particle-number corrections, (ix) interface to a program plotting single-particle energies or Routhians, (x) strong-force isospin-symmetry-breaking terms, and (xi) the Augmented Lagrangian Method for calculations with 3D constraints on angular momentum and isospin. Finally, an important bug related to the calculation of the entropy at finite temperature and several other little significant errors of the previous published version were corrected.Program summaryTitle of the program:hfodd(v2.73y)Program Files doi:http://dx.doi.org/10.17632/3b28fs62wc.1Licensing provisions:GPL v3Programming language:FORTRAN-90Journal reference of previous version:N. Schunck, J. Dobaczewski, J. McDonnell, W. Satuła, J. Sheikh, A. Staszczak, M. Stoitsov, and P. Toivanen, Comput. Phys. Comm. 183 (2012) 166-192.Does the new version supersede the previous one:YesNature of problem:The nuclear mean field and an analysis of its symmetries in realistic cases are the main ingredients of a description of nuclear states. For the density functional generated by a zero-range velocity-dependent Skyrme interaction, the nuclear mean field is quasilocal. This allows for an effective and fast solution of the self-consistent Hartree–Fock equations, even for heavy nuclei, and for various nucleonic (n-particlen-hole) configurations, deformations, excitation energies, or angular momenta. Similarly, the local particle–particle density functional, generated by a zero-range interaction, allows for a simple implementation of pairing effects within the Hartree–Fock–Bogolyubov method. For finite-range interactions, like Coulomb, Yukawa, or Gogny interaction, the nuclear mean field becomes nonlocal, but using the spatial separability of the deformed harmonic-oscillator basis in three Cartesian directions, the self-consistent calculations can be efficiently performed.Solution method:The program uses the Cartesian harmonic oscillator basis to expand single-particle or single-quasiparticle wave functions of neutrons and protons interacting by means of the Skyrme or Gogny effective interactions and zero-range or finite-range pairing interactions. The expansion coefficients are determined by the iterative diagonalization of the mean-field Hamiltonians or Routhians which depend non-linearly on the local or nonlocal neutron, proton, or mixed proton–neutron densities. Suitable constraints are used to obtain states corresponding to a given configuration, deformation or angular momentum. The method of solution has been presented in: J. Dobaczewski and J. Dudek, Comput. Phys. Comm. 102 (1997) 166.Summary of revisions:1.Full proton–neutron mixing in the particle–hole channel for …